7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C12H23NO4 — CID 546122

IUPAC7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyHJENAZQPOGVAEK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.55
Rot. Bonds7

About 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 546122) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID546122
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyHJENAZQPOGVAEK-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N2-[(1,1-dimethylethoxy)carbonyl]-L-lysine
CID 100148
2-(((Tert-butoxy)carbonyl)amino)hexanoic acid
CID 333435
(1r,4r)-4-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid
CID 736918
N-tert-Butoxycarbonyl-L-norleucine
CID 2733747
2-Amino-6-(((tert-butoxy)carbonyl)amino)hexanoic acid
CID 544580
5-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 545848
8-(((Tert-butoxy)carbonyl)amino)octanoic acid
CID 546215
6-((tert-Butoxycarbonyl)amino)hexanoic acid
CID 637602
11-((tert-Butoxycarbonyl)amino)undecanoic acid
CID 4229290
(2R)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid
CID 7018774
(2S)-2-amino-6-(((tert-butoxy)carbonyl)amino)hexanoic acid
CID 2733283
epsilon-tert-Butyloxycarbonyl-lysine
CID 2733284

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 546122) is 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is HJENAZQPOGVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8-10(14)15/h4-9H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 546122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).